[Wien] initso_lapw preparation for spin-polarization plus SOC systems

[Zhu, Jianxin]

Hello All, 

In wien2k version 18.2, for magentism plus SOC simulations, when I run symmetso 
spinpolarized cases in the initso_lapw step,  an error occurs after entering 
"y" –
0: Event not found.

This error occurs when the number of atomic types is changed  due to  the 
symmetry reduction.
Thanks to Dr. Gavin Abo, it was found that the problem lies with line 306 in 
initso_lapw –
 echo "The number of non-equivalent atoms has changed !!!"

It should be changed to 
 echo "The number of non-equivalent atoms has changed 
\!\!\!"
 
Once change is made, the relevant information is displayed as expected. 

Gavin has also made a patch available on the Github. 

One can try applying his patch at 
https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2
using:

username@computername:~$ cd $WIENROOT
username@computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/18.2/initso_lapw.patch
username@computername:~/WIEN2k$ patch -b initso_lapw initso_lapw.patch

The issue has actually occurred in the earlier version like 16.1 too. One can 
fix this manually in line 308 of the initso_lapw file. 

Thanks, 

Jianxin

#
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363 (T-4);
(505) 667 6602 (CINT)
Fax: (505) 665 4063
Email: jxzhu.at.lanl.gov
URL: http://cint.lanl.gov
##


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Re: [Wien] DyFe3

[sherif Yehia]

Dear  Professors  Gavin , Blaha   Dobysheva

Thank you all for  the kind advice and the clear  clarifications.
The wonderful cif2struct script gave two direction  and now I am sure about
the 166 R-3m space group.
As Prof. Blaha  advice I will start by   optimizing the DyFe3
and see how it work

  Thank you


Virus-free.
www.avg.com

<#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>

On Thu, Mar 28, 2019 at 11:24 PM sherif Yehia 
wrote:

> Dear  Users and experts
>
>I am interested in calculating magnetic properties for DyFe3 found two
> sources for the DyFe3.cif
>
>   1- got DyFe3.cif file from
>
>
> http://07110yoph.1104.y.https.materials.springer.com.mplbci.ekb.eg/isp/crystallographic/docs/sd_0251244
> (Attached)
>
> I used cif2sruct to  get the strucutre file  DyFe3.struct
>
>2- another .cif file from
>
> DyFe3_mp-1101819_symmetrized.cif
>
>https://materialsproject.org/materials/mp-1101819/#  (Attached )
>
> I used cif2sruct to  get the strucutre file
>
> DyFe3_mp-1101819_symmetrized.struct
>
>   My  question is  why they are not the same
>I hope you can point my mistake
>
>Thank you all for the help
>
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Re: [Wien] DyFe3

[Lyudmila Dobysheva]

29.03.2019 1:24, sherif Yehia write:
    I am interested in calculating magnetic properties for DyFe3 found 
two sources for the DyFe3.cif

1- got DyFe3.cif file ...  DyFe3.struct
2- another .cif file ...  DyFe3_mp-1101819_symmetrized.struct
   My  question is  why they are not the same


I look at the output of nn, at first (very quick) glance the structure 
is the same except slightly changed distances.


I'd compare output of nn with attention, different Fe positions may be 
data from experiments, differing within experimental errors. So, if a 
few coordination spheres differ only slightly in distances, the struct 
files are equivalent.


There are two programs hex2rhomb and rhomb2hex in WIEN2k, which can also 
help in comparing the coordinates.


Best wishes
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] DyFe3

[Peter Blaha]

Both cif files work properly with cif2struct.

The "symmetrized" one has symmetry operations listed, so uses them and 
produces therefore the "conventional" hexagonal unit cell, which has 3 
times as many atoms as the primitive R cell.


When you take this struct file and run   x sgroup, sgroup realizes this 
and produces a new one (case.struct_sgroup). When you accept this, you 
get the same case.struct as when using DyFe3.cif (which does not list 
symmetry operations and therefore cif2struct produces immediately the 
primitive R cell).


Of course, the 2 structures differ slightly in lattice parameters and 
positional parameters. Which one are "better", I don't know. You should 
optimize  them anyway.



On 3/28/19 10:24 PM, sherif Yehia wrote:

Dear  Users and experts

    I am interested in calculating magnetic properties for DyFe3 found 
two sources for the DyFe3.cif


   1- got DyFe3.cif file from

http://07110yoph.1104.y.https.materials.springer.com.mplbci.ekb.eg/isp/crystallographic/docs/sd_0251244
(Attached)


     I used cif2sruct to  get the strucutre file  DyFe3.struct

    2- another .cif file from

     DyFe3_mp-1101819_symmetrized.cif

https://materialsproject.org/materials/mp-1101819/#  (Attached )

     I used cif2sruct to  get the strucutre file

     DyFe3_mp-1101819_symmetrized.struct

   My  question is  why they are not the same
    I hope you can point my mistake

    Thank you all for the help

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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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